PUBCHEM-ZINC05962761

MMsINC code: MMs03463028

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CC(C)C)CC(=O)N)C=O
• InChI: InChI=1/C19H28N4O5/c1-11(2)7-15(20)18(27)23-16(9-17(21)26)19(28)22-13(10-24)8-12-3-5-14(25)6-4-12/h3-6,10-11,13,15-16,25H,7-9,20H2,1-2H3,(H2,21,26)(H,22,28)(H,23,27)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=87.9798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.456 g/mol
• logS: -2.84691
• SlogP: -0.64803
• Reactive groups: 1

Topological Properties

• Globularity: 0.207443
• Sterimol/B1: 2.93107
• Sterimol/B2: 4.32935
• Sterimol/B3: 6.17353
• Sterimol/B4: 9.528
• Sterimol/L: 15.5821

Surface and Volume Properties

• Accessible surface: 681.676
• Positive charged surface: 459.838
• Negative charged surface: 221.839
• Volume: 376.375
• Hydrophobic surface: 347.7
• Hydrophilic surface: 333.976

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0